1. Two-dimensional silicon chalcogenides with high carrier mobility for photocatalytic water splitting
- Author
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Jun-Hui Yuan, Xiaomin Cheng, Ming Xu, Xiang-Shui Miao, Sheng Wang, Yun-Lai Zhu, Kan-Hao Xue, and Ya-Qian Song
- Subjects
Condensed Matter - Materials Science ,Electron mobility ,Materials science ,Silicon ,business.industry ,Band gap ,020502 materials ,Mechanical Engineering ,Materials Science (cond-mat.mtrl-sci) ,FOS: Physical sciences ,chemistry.chemical_element ,02 engineering and technology ,Semiconductor ,0205 materials engineering ,chemistry ,Mechanics of Materials ,Water splitting ,Optoelectronics ,General Materials Science ,Density functional theory ,business ,Absorption (electromagnetic radiation) ,Photocatalytic water splitting - Abstract
Highly-efficient water splitting based on solar energy is one of the most attractive research focuses in the energy field. Searching for more candidate photocatalysts that can work under visible-light irradiation are highly demanded. Herein, using first principle calculations based on density functional theory, we predict that the two dimensional silicon chalcogenides, i.e. SiX (X=S, Se, Te) monolayers, as semiconductors with 2.43 eV~3.00 eV band gaps, exhibit favorable band edge positions for photocatalytic water splitting. The optical adsorption spectra demonstrate that the SiX monolayers have pronounced optical absorption in the visible light region. Moreover, the band gaps and band edge positions of silicon chalcogenides monolayers can be tuned by applying biaxial strain or increasing the number of layers, in order to better fit the redox potentials of water. The combined novel electronic, high carrier mobility, and optical properties render the two dimensional SiX a promising photocatalyst for water splitting., 5 figures, 2 tables
- Published
- 2019